(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C23H22N2O2 — CID 133114622

IUPAC(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C23H22N2O2/c1-24-18-11-10-17(22(24)26)13-25(14-18)23(27)21-19-8-4-2-6-15(19)12-16-7-3-5-9-20(16)21/h2-9,12,17-18H,10-11,13-14H2,1H3/t17-,18+/m1/s1
InChIKeyBEVKBJGSNCSSKV-MSOLQXFVSA-N
MW358.44 g/mol
LogP3.69
Rot. Bonds1

About (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133114622) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133114622
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1c3ccccc3cc3ccccc13)C2
InChIInChI=1S/C23H22N2O2/c1-24-18-11-10-17(22(24)26)13-25(14-18)23(27)21-19-8-4-2-6-15(19)12-16-7-3-5-9-20(16)21/h2-9,12,17-18H,10-11,13-14H2,1H3/t17-,18+/m1/s1
InChIKeyBEVKBJGSNCSSKV-MSOLQXFVSA-N
XLogP3.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(1R,5S)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133694
(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712944
1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130081
4-methyl-1-[2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]quinolin-2-one
CID 70728751
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 90651349
4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70757896
2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile
CID 78085304
(1R,5S)-3-[4-(1H-indol-3-yl)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120396
(1R,5S)-6-methyl-3-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77082109

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133114622) is (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1c3ccccc3cc3ccccc13)C2.
What is the InChIKey of (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is BEVKBJGSNCSSKV-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-24-18-11-10-17(22(24)26)13-25(14-18)23(27)21-19-8-4-2-6-15(19)12-16-7-3-5-9-20(16)21/h2-9,12,17-18H,10-11,13-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.44 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(anthracene-9-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133114622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).